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3-(2-Hydroxyphenyl)-5-(2-methoxyethyl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
COCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4cc(c(c(c4)OC)OC)OC
InChI=1S/C23H25N3O6/c1-29-10-9-26-21(13-11-16(30-2)22(32-4)17(12-13)31-3)18-19(24-25-20(18)23(26)28)14-7-5-6-8-15(14)27/h5-8,11-12,21,27H,9-10H2,1-4H3,(H,24,25)
GGQKKIINWSWFBC-UHFFFAOYSA-N
CSID:12282756, http://www.chemspider.com/Chemical-Structure.12282756.html (accessed 05:12, May 21, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.19 (Adapted Stein & Brown method) Melting Pt (deg C): 285.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-016 (Modified Grain method) Subcooled liquid VP: 1.44E-013 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 322.5 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.637 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.353E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -21.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9127 Biowin2 (Non-Linear Model) : 0.9755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0471 (months ) Biowin4 (Primary Survey Model) : 3.6804 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3228 Biowin6 (MITI Non-Linear Model): 0.0471 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1801 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.92E-011 Pa (1.44E-013 mm Hg) Log Koa (Koawin est ): 23.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+005 Octanol/air (Koa) model: 3.74E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.9597 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8452 Log Koc: 3.927 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.482 (BCF = 3.035) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 5.56E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.208E+020 hours (9.198E+018 days) Half-Life from Model Lake : 2.408E+021 hours (1.003E+020 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.37e-010 1.05 1000 Water 33.7 1.44e+003 1000 Soil 66.2 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.52e+003 hr
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